5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine

C21H23FN4OS — CID 133457400

IUPAC5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(N2CCC(CNc3nnc(Cc4ccc(F)cc4)s3)C2)c1
InChIInChI=1S/C21H23FN4OS/c1-27-19-4-2-3-18(12-19)26-10-9-16(14-26)13-23-21-25-24-20(28-21)11-15-5-7-17(22)8-6-15/h2-8,12,16H,9-11,13-14H2,1H3,(H,23,25)
InChIKeyKJBZMMYNNDYBLY-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.22
Rot. Bonds7

About 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine

5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133457400) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID133457400
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(N2CCC(CNc3nnc(Cc4ccc(F)cc4)s3)C2)c1
InChIInChI=1S/C21H23FN4OS/c1-27-19-4-2-3-18(12-19)26-10-9-16(14-26)13-23-21-25-24-20(28-21)11-15-5-7-17(22)8-6-15/h2-8,12,16H,9-11,13-14H2,1H3,(H,23,25)
InChIKeyKJBZMMYNNDYBLY-UHFFFAOYSA-N
XLogP4.22
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
N-[[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 125436555
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 102563230
2-methoxy-5-[[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]methyl]phenol
CID 56823449
6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95290155
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019
5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine
CID 133465791
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178720
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111535965
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678
5-[(3-methoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 13272863
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51717909

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 133457400) is 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine is COc1cccc(N2CCC(CNc3nnc(Cc4ccc(F)cc4)s3)C2)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KJBZMMYNNDYBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-27-19-4-2-3-18(12-19)26-10-9-16(14-26)13-23-21-25-24-20(28-21)11-15-5-7-17(22)8-6-15/h2-8,12,16H,9-11,13-14H2,1H3,(H,23,25).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 398.51 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133457400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).